CompChem-Database: details for selected entry

CHEMBL100329_p0 (351)

FormulaC15H22N6O5S3
MW462.56
InChIKeyMLZAWUZXMPRAMY-GTQFVHQGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms51
Number_Heavy_Atoms29
Number_Rings2
Number_Bonds52
Rotat_Bonds11
Unbranched_Chain3
Chiral_Centers0
ONatoms11
HB_Donor3
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations1
XLogP30
XLogP0.87
logP3.3837
PSA209.45
MR107.944
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-101.61494
PM7_Total_Energy_ev-5261.54702
PM7_Electronic_Energy_ev-44323.46584
PM7_Dipole_Debye3.82383
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.966
PM7_LUMO_Energy_ev-2.39
PM7_COSMO_Area_square_ang403.2
PM7_COSMO_Volue_cubic_ang518.71
PM7_Electron_Affinity_ev2.39
PM7_Ionization_Energy_ev8.966
PM7_Energy_Gap_ev6.576
PM7_Global_Hardness_ev3.288
PM7_Global_Softness_ev0.30413625304136255
PM7_Chemical_Potential_ev-5.678
PM7_Electronigativity_ev5.678
PM7_Back_Donation_Energy_ev-0.822
PM7_Electrophilicity_ev4.902628345498783
OPENEYE_Name~{N}-[2-(diethylamino)ethyl]-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzamide
SMILESc1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)NCCN(CC)CC
Canonical_SMILESCCN(CCNC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)CC
InChI1/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)/f/h17,20H,16H2
InChI_3D1S/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)
AuxInfo1/1/N:10,11,12,13,1,2,3,14,15,4,5,6,9,7,8,18,20,16,17,19,21,22,25,26,23,24,27,29,28/E:(1,2)(3,4)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:51nCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;s10;s11;;s14;d7;d8s16;;s7;s9s14;s12s13s15;d9;;;;;s7s8;s6s19d23d24;s8s18d25d26;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s20;/rC:4.1402,-1.4027,0;3.928,-2.38,0;3.3941,-.729,0;2.2313,-2.0168,0;2.9774,-2.6904,0;2.4359,-1.0327,0;;-1.6198,0,0;2.7695,-3.6686,0;-.7072,-7.5303,0;2.6813,-8.2503,0;.2439,-7.2212,0;1.9381,-7.5812,0;1.6106,-4.9558,0;1.4028,-5.934,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;1.8185,-3.9776,0;1.1949,-6.9121,0;3.5127,-4.3377,0;2.3639,.3797,0;1.0235,-1.1047,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.6937,-.3625,0;-2.571,.3086,0;4.6161,-1.2495,0;4.2991,-2.7151,0;3.5002,-.2404,0;1.7561,-2.172,0;-.8617,-7.0547,0;-.5526,-8.0058,0;-1.1827,-7.6848,0;2.3467,-8.6219,0;3.0158,-7.8787,0;3.0529,-8.5849,0;.3984,-7.6967,0;.0893,-6.7457,0;2.2726,-7.2096,0;1.6035,-7.9528,0;2.0997,-5.0597,0;1.1216,-4.8519,0;1.8919,-6.0379,0;.9137,-5.83,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;1.4469,-3.6431,0;
DuplicatesCHEMBL100329_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p0.sdf